(3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C22H18ClN5O3 — CID 41434730

About (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 41434730) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 41434730
• Molecular Formula: C22H18ClN5O3
• Molecular Weight: 435.87 g/mol
• Exact Mass: 435.11
• IUPAC Name: (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(-c2nc(CN3N=N[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@H]43)c(C)o2)cc1
• InChI: InChI=1S/C22H18ClN5O3/c1-12-3-5-14(6-4-12)20-24-17(13(2)31-20)11-27-19-18(25-26-27)21(29)28(22(19)30)16-9-7-15(23)8-10-16/h3-10,18-19H,11H2,1-2H3/t18-,19-/m0/s1
• InChIKey: FTKDWKUWSFBEAD-OALUTQOASA-N
• XLogP: 4.11
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.87
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 41434730) is (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(-c2nc(CN3N=N[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@H]43)c(C)o2)cc1.

What is the InChIKey of (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is FTKDWKUWSFBEAD-OALUTQOASA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-12-3-5-14(6-4-12)20-24-17(13(2)31-20)11-27-19-18(25-26-27)21(29)28(22(19)30)16-9-7-15(23)8-10-16/h3-10,18-19H,11H2,1-2H3/t18-,19-/m0/s1.

What are the key properties of (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 435.87 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 41434730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).